tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate

C33H44N4O10 — CID 91244031

About tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate

tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate (PubChem CID 91244031) has the molecular formula C33H44N4O10 and a molecular weight of 656.73 g/mol. Its IUPAC name is tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate
• PubChem CID: 91244031
• Molecular Formula: C33H44N4O10
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.31
• IUPAC Name: tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate
• SMILES: COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)CNC(=O)OC(=O)OC(C)(C)C)noc2c1
• InChI: InChI=1S/C33H44N4O10/c1-20(2)37(21(3)4)30(39)22-11-14-25(27(17-22)42-8)44-16-10-9-15-43-23-12-13-24-26(18-23)47-36-29(24)35-28(38)19-34-31(40)45-32(41)46-33(5,6)7/h11-14,17-18,20-21H,9-10,15-16,19H2,1-8H3,(H,34,40)(H,35,36,38)
• InChIKey: HQBUTFHDKHVWQB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 167.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate?

The IUPAC name of tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate (CID 91244031) is tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate.

What is the SMILES notation for tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate?

The canonical SMILES for tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate is COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)CNC(=O)OC(=O)OC(C)(C)C)noc2c1.

What is the InChIKey of tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate?

The InChIKey is HQBUTFHDKHVWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O10/c1-20(2)37(21(3)4)30(39)22-11-14-25(27(17-22)42-8)44-16-10-9-15-43-23-12-13-24-26(18-23)47-36-29(24)35-28(38)19-34-31(40)45-32(41)46-33(5,6)7/h11-14,17-18,20-21H,9-10,15-16,19H2,1-8H3,(H,34,40)(H,35,36,38).

What are the key properties of tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate?

tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate has a molecular weight of 656.73 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate is sourced from PubChem (CID 91244031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).